ethyl 4-{[(1-methyl-1H-indazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 488909
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1n(c2c(c1)cc(NC(=O)NC1CCN(C(=O)OCC)CC1)cc2)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C17H23N5O3/c1-3-25-17(24)22-8-6-13(7-9-22)19-16(23)20-14-4-5-15-12(10-14)11-18-21(15)2/h4-5,10-11,13H,3,6-9H2,1-2H3,(H2,19,20,23)
• InChIKey: YOTDRMDAIQEMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(1-methyl-1H-indazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(1-methylindazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-({[(1-methyl-1H-indazol-5-yl)amino]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.286287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7776085
• LogD (pH = 7.4): 0.7776235
• Log P: 0.7776242
• 摩尔折射率: 105.82 cm^3
• 极化性: 36.49047 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4